2,3-dimethoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 746453
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c1-25-15-8-11-20(17-25)18-26(16-14-19-9-5-4-6-10-19)24(27)21-12-7-13-22(28-2)23(21)29-3/h4-7,9-10,12-13,20H,8,11,14-18H2,1-3H3
• InChIKey: ZITCAJZKMWNQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 2,3-dimethoxy-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Log P: 3.4979937
• 摩尔折射率: 117.3941 cm^3
• 极化性: 45.168373 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42540175
• LogD (pH = 7.4): 2.1086195

Provided by Chembridge

• Log P: 3.11
• LOG S: -3.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0